Compound information
- Natural Products
- ZC1549355
- Molecular Formula
- C20H21N7O
- Molecular Weight
- 375.180758292 g/mol
- Structure
-
- IUPAC Name
- N-phenyl-4-[6-(4-pyridylamino)pyridazin-3-yl]piperazine-1-carboxamide
- InChI
- InChI=1S/C20H21N7O/c28-20(23-16-4-2-1-3-5-16)27-14-12-26(13-15-27)19-7-6-18(24-25-19)22-17-8-10-21-11-9-17/h1-11H,12-15H2,(H,23,28)(H,21,22,24)
- InChI Key
- HUIXNOGSSXNEEE-UHFFFAOYSA-N
- SMILES
- O=C(Nc1ccccc1)N1CCN(c2ccc(Nc3ccncc3)nn2)CC1
- Source
- ZINC000011697968
Warheads
- Urea carbonyl
-
ADMET Property
Physicochemical Property
| Property | Value | Property | Value |
|---|---|---|---|
| Heavy Atom Count | 28 | Ring Count | 4 |
| Heteroatom Count | 8 | Rotatable Bond Count | 4 |
| Hydrogen Bond Acceptor Count | 6 | Hydrogen Bond Donor Count | 2 |
| Topological Polar Surface Area | 86.28 Å2 | LogP | 2.493 |
| LogS | -3.969 | LogD | 2.579 |
Absorption
| Property | Value | Property | Value |
|---|---|---|---|
| Pgp inhibitor | 0.173 | Pgp substrate | 0.134 |
| HIA | 0.964 | F20 % | 0.972 |
| F30 % | 0.59 | Caco-2 | -4.997 |
| MDCK | -5.739 |
Distribution
| Property | Value | Property | Value |
|---|---|---|---|
| BBB Penetration | 0.028 | PPB | 95.64 |
| VD | 0.975 | Fu | 1.416 |
Metabolism
| Property | Value | Property | Value |
|---|---|---|---|
| CYP1A2 inhibitor | 0.952 | CYP1A2 substrate | 0.717 |
| CYP2A6 substrate | 0.393 | CYP2B6 substrate | 0.603 |
| CYP2C19 inhibitor | 0.73 | CYP2C19 substrate | 0.639 |
| CYP2C8 substrate | 0.784 | CYP2C9 inhibitor | 0.908 |
| CYP2C9 substrate | 0.614 | CYP2D6 inhibitor | 0.837 |
| CYP2D6 substrate | 0.955 | CYP2E1 substrate | 0.672 |
| CYP3A4 inhibitor | 0.634 | CYP3A4 substrate | 0.994 |
Excretion
| Property | Value | Property | Value |
|---|---|---|---|
| T1/2 | 0.758 | CL | 5.347 |
Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| hERG Blockers | 0.79 | Hepatotoxicity | 0.74 |
| Mutagenicity | 0.017 | Rat Oral Acute Toxicity | 0.737 |
| FDAMDD | 0.372 | Skin Sensitization | 0.821 |
| Carcinogenicity | 0.359 | Eye Corrosion | 0.005 |
| Eye Irritation | 0.004 | Respiratory Toxicity | 0.986 |
Environmental Toxicity
| Property | Value | Property | Value |
|---|---|---|---|
| Bioconcentration Factors | 0.608 | IGC50 | 3.425 |
| LC50FM | -7.006 | LC50DM | -8.769 |
Tox21 Pathway
| Property | Value | Property | Value |
|---|---|---|---|
| NR-AR | 0.588 | NR-AR-LBD | 0.276 |
| NR-AhR | 0.89 | NR-Aromatase | 0.148 |
| NR-ER | 0.827 | NR-ER-LBD | 0.34 |
| NR-PPAR-gamma | 0.398 | SR-ARE | 0.924 |
| SR-ATAD5 | 0.795 | SR-HSE | 0.493 |
| SR-MMP | 0.714 | SR-p53 | 0.769 |
Similar covalent drugs
No similar covalent drugs found for this compound.